octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate

C47H80O4 — CID 10240396

About octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate

octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate (PubChem CID 10240396) has the molecular formula C47H80O4 and a molecular weight of 709.15 g/mol. Its IUPAC name is octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
• PubChem CID: 10240396
• Molecular Formula: C47H80O4
• Molecular Weight: 709.15 g/mol
• Exact Mass: 708.61
• IUPAC Name: octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C47H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-51-42(50)35-24-27-44(4)30-31-46(6)37(36(44)33-35)34-38(48)41-45(5)28-26-40(49)43(2,3)39(45)25-29-47(41,46)7/h34-36,39-41,49H,8-33H2,1-7H3
• InChIKey: UZLIRDQRNGMUOE-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.15
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate?

The IUPAC name of octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate (CID 10240396) is octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate.

What is the SMILES notation for octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate?

The canonical SMILES for octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate?

The InChIKey is UZLIRDQRNGMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-51-42(50)35-24-27-44(4)30-31-46(6)37(36(44)33-35)34-38(48)41-45(5)28-26-40(49)43(2,3)39(45)25-29-47(41,46)7/h34-36,39-41,49H,8-33H2,1-7H3.

What are the key properties of octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate?

octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 709.15 g/mol, XLogP of 12.74, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 10240396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).